methyl 8-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-N-[(3S)-pyrrolidin-3-yl]anilino]-8-oxooctanoate

C30H36N4O4S — CID 69151281

IUPACmethyl 8-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-N-[(3S)-pyrrolidin-3-yl]anilino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)N(c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)[C@H]1CCNC1
InChIInChI=1S/C30H36N4O4S/c1-38-29(36)9-5-3-2-4-8-28(35)34(24-16-17-32-20-24)23-13-10-21(11-14-23)30(37)33-26-19-22(12-15-25(26)31)27-7-6-18-39-27/h6-7,10-15,18-19,24,32H,2-5,8-9,16-17,20,31H2,1H3,(H,33,37)/t24-/m0/s1
InChIKeyDRLHDLMOIOEQIR-DEOSSOPVSA-N
MW548.71 g/mol
LogP5.46
Rot. Bonds12

About methyl 8-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-N-[(3S)-pyrrolidin-3-yl]anilino]-8-oxooctanoate

methyl 8-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-N-[(3S)-pyrrolidin-3-yl]anilino]-8-oxooctanoate (PubChem CID 69151281) has the molecular formula C30H36N4O4S and a molecular weight of 548.71 g/mol. Its IUPAC name is methyl 8-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-N-[(3S)-pyrrolidin-3-yl]anilino]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-N-[(3S)-pyrrolidin-3-yl]anilino]-8-oxooctanoate
PubChem CID69151281
Molecular FormulaC30H36N4O4S
Molecular Weight548.71 g/mol
Exact Mass548.25
IUPAC Namemethyl 8-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-N-[(3S)-pyrrolidin-3-yl]anilino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)N(c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)[C@H]1CCNC1
InChIInChI=1S/C30H36N4O4S/c1-38-29(36)9-5-3-2-4-8-28(35)34(24-16-17-32-20-24)23-13-10-21(11-14-23)30(37)33-26-19-22(12-15-25(26)31)27-7-6-18-39-27/h6-7,10-15,18-19,24,32H,2-5,8-9,16-17,20,31H2,1H3,(H,33,37)/t24-/m0/s1
InChIKeyDRLHDLMOIOEQIR-DEOSSOPVSA-N
XLogP5.46
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

HDAC inhibitor, Compound 1
CID 6918878
N-[2-amino-5-(thiophen-2-yl)phenyl]-4-{1,8-diazaspiro[4.5]decan-8-ylmethyl}benzamide
CID 25218555
N-[2-amino-5-(thiophen-3-yl)phenyl]-4-{1,8-diazaspiro[4.5]decan-8-ylmethyl}benzamide
CID 25218556
(3R,4S)-methyl 3-(2-chlorothiophene-5-carboxamido)-4-(4-(2-oxopyridin-1(2H)-yl)benzamido)pyrrolidine-1-carboxylate
CID 44434831
N-[2-amino-5-(thiophen-2-yl)phenyl]-4-{1,8-diazaspiro[4.5]decan-8-ylcarbonyl}benzamide
CID 25218560
2-Amino-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]acetic acid
CID 16731780
4-[1-amino-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 24753670
N-[2-amino-5-(2-thienyl)phenyl]-4-(1,2-diamino-2-oxoethyl)benzamide
CID 24753671
4-[1-acetamido-2-(methylamino)-2-oxoethyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 24753949
Ethyl 4-((2-amino-5-(thiophen-2-yl)phenyl)carbamoyl)benzylcarbamate
CID 25155956
N-(2-amino-5-(thiophen-2-yl)phenyl)-4-(propionamidomethyl)benzamide
CID 25157071
N-(2-amino-5-(thiophen-2-yl)phenyl)-4-(butyramidomethyl)benzamide
CID 25157072

Frequently Asked Questions

What is the IUPAC name of methyl 8-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-N-[(3S)-pyrrolidin-3-yl]anilino]-8-oxooctanoate?
The IUPAC name of methyl 8-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-N-[(3S)-pyrrolidin-3-yl]anilino]-8-oxooctanoate (CID 69151281) is methyl 8-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-N-[(3S)-pyrrolidin-3-yl]anilino]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-N-[(3S)-pyrrolidin-3-yl]anilino]-8-oxooctanoate?
The canonical SMILES for methyl 8-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-N-[(3S)-pyrrolidin-3-yl]anilino]-8-oxooctanoate is COC(=O)CCCCCCC(=O)N(c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)[C@H]1CCNC1.
What is the InChIKey of methyl 8-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-N-[(3S)-pyrrolidin-3-yl]anilino]-8-oxooctanoate?
The InChIKey is DRLHDLMOIOEQIR-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H36N4O4S/c1-38-29(36)9-5-3-2-4-8-28(35)34(24-16-17-32-20-24)23-13-10-21(11-14-23)30(37)33-26-19-22(12-15-25(26)31)27-7-6-18-39-27/h6-7,10-15,18-19,24,32H,2-5,8-9,16-17,20,31H2,1H3,(H,33,37)/t24-/m0/s1.
What are the key properties of methyl 8-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-N-[(3S)-pyrrolidin-3-yl]anilino]-8-oxooctanoate?
methyl 8-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-N-[(3S)-pyrrolidin-3-yl]anilino]-8-oxooctanoate has a molecular weight of 548.71 g/mol, XLogP of 5.46, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-N-[(3S)-pyrrolidin-3-yl]anilino]-8-oxooctanoate is sourced from PubChem (CID 69151281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).